Detailed information for compound 1414873

Basic information

Technical information
  • TDR Targets ID: 1414873
  • Name: 3,4,5-triethoxy-N-(pyridin-3-ylcarbamothioyl) benzamide
  • MW: 389.469 | Formula: C19H23N3O4S
  • H donors: 2 H acceptors: 2 LogP: 3.46 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)NC(=S)Nc1cccnc1
  • InChi: 1S/C19H23N3O4S/c1-4-24-15-10-13(11-16(25-5-2)17(15)26-6-3)18(23)22-19(27)21-14-8-7-9-20-12-14/h7-12H,4-6H2,1-3H3,(H2,21,22,23,27)
  • InChiKey: AIDBPLPYWNZHAQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,4,5-triethoxy-N-(3-pyridylcarbamothioyl)benzamide
  • 3,4,5-triethoxy-N-[(3-pyridylamino)-thioxomethyl]benzamide
  • 3,4,5-triethoxy-N-(3-pyridylthiocarbamoyl)benzamide
  • ZINC00680912
  • MLS000706127
  • N-pyridin-3-yl-N'-(3,4,5-triethoxybenzoyl)thiourea
  • SMR000228945
  • TULIP023596
  • AN-648/40666513
  • Oprea1_130983

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0398 0.3247 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0596 0.515 0.515
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.2816 0.5
Loa Loa (eye worm) hypothetical protein 0.0596 0.515 0.515
Echinococcus multilocularis carbonic anhydrase 0.0596 0.515 0.5073
Loa Loa (eye worm) carbonic anhydrase 3 0.11 1 1
Mycobacterium ulcerans carbonic anhydrase 0.0398 0.3247 0.3015
Echinococcus multilocularis carbonic anhydrase 0.0596 0.515 0.5073
Schistosoma mansoni carbonic anhydrase-related 0.0596 0.515 0.5073
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0157 0.0157
Schistosoma mansoni carbonic anhydrase-related 0.0596 0.515 0.5073
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0522 0.4442 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.11 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1389 0.1252
Toxoplasma gondii hypothetical protein 0.0596 0.515 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0596 0.515 0.515
Leishmania major carbonic anhydrase-like protein 0.11 1 1
Echinococcus granulosus geminin 0.0205 0.1389 0.1252
Echinococcus multilocularis carbonic anhydrase 0.0596 0.515 0.5073
Echinococcus multilocularis geminin 0.0205 0.1389 0.1252
Schistosoma mansoni carbonic anhydrase 0.0596 0.515 0.5073
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.11 1 1
Plasmodium falciparum carbonic anhydrase 0.0596 0.515 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0398 0.3247 1
Echinococcus granulosus carbonic anhydrase 0.0596 0.515 0.5073
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.092 0.8268 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0157 0.0157
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.11 1 0.5
Mycobacterium ulcerans carbonic anhydrase 0.092 0.8268 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.11 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.11 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.11 1 0.5
Echinococcus granulosus carbonic anhydrase II 0.11 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.0157 0.0157
Schistosoma mansoni carbonic anhydrase-related 0.0596 0.515 0.5073
Schistosoma mansoni hypothetical protein 0.0205 0.1389 0.1252
Entamoeba histolytica carbonic anhydrase, putative 0.092 0.8268 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0596 0.515 0.515
Brugia malayi TAR-binding protein 0.0076 0.0157 0.0157
Schistosoma mansoni carbonic anhydrase 0.092 0.8268 0.824
Schistosoma mansoni hypothetical protein 0.0596 0.515 0.5073
Echinococcus granulosus carbonic anhydrase 0.0596 0.515 0.5073
Echinococcus multilocularis carbonic anhydrase II 0.11 1 1
Echinococcus granulosus carbonic anhydrase 0.0596 0.515 0.5073
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0596 0.515 0.515
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0596 0.515 0.515
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0596 0.515 0.515
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.11 1 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.2816 0.5
Brugia malayi RNA binding protein 0.0076 0.0157 0.0157
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0596 0.515 0.515
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0398 0.3247 0.6445
Loa Loa (eye worm) hypothetical protein 0.0596 0.515 0.515

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6626 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.1936 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 37.6505 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.